Inlined !
Taking as an example the celebrated family of 2H TMDCs (bulk MoS2, WSe2,
etc), sgroup will identify the space group 186, and create a case.struct
with 3 atoms, each having 2 equivalent positions. Total unit cell has 6
atoms. I understand that each of the 2 equivalent atoms are related by
inversion. >
I have 4 questions to make sure I am not doing something completely wrong:
1. There are 6 atoms in the unit cell, but case.almblm seems to contain
data for 3 atoms? This suggests that case.almblm contains data for
inequivalent atoms only. Are the printed wave functions the ones inside
the LAPW sphere of each first equivalent position (as defined in
case.struct)?
Of course only for the first of each inequivalent atoms. The rest can be
produced by symmetry, see eg. case.output2 or the case.rotlm file)
2. Regarding loc-rot matrices. Actually, I think they are printed by x
qtl into case.outputqup file. Can I just plug these matrices from
case.outputqup into case.struct?
Probably it works. I've probably never had a loc.rot. in a hexagonal
system, but I think both matrices (from qtl and locrot) are in
carthesian coordinates. (I'm not sure if you need to transpose the
matrix, but there is a comment in qtlmain.f saying this matrix is
written as in case.struct).
In any case, I' try this also out using simpler transformations in case.inq.
You can test this by comparing the qtl files from x qtl and x lapw2 -qtl
Do you really want the z-axis pointing into the hexagonal 111 direction ??
It seems strange to me: You put the magnetization direction into 001,
but want z in 111 ?
3. What are the matrices in the case.rotlm (they don't depend on the
settings in case.inq)? Can I ignore these?
This is obviously the reciprocal Bravais matrix ( eg. Z: 2 pi/24 ~= 0.25)
and the other matrices transform the equivalent atoms into the first one.
4. The original loc-rot matrices in case.struct must be related to some
real or reciprocal space directions. What are these directions for
hexagonal and rhombohedral lattices? Is this starting coordinate system
referenced to real space or reciprocal space vectors?
It is obviously real space. The hexagonal real space axis are defined
such that the cart. y and hex. b axis coincide and there is a 120 degree
angle.
PS: Both real and rec. bravais matrices are printed in several output
files ....
Important files for this test case are pasted below.
Best,
Lukasz
case.inq
-9.0 3.0 Emin Emax
3 number of atoms
1 88 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
1 1 1
2 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
1 1 1
3 1 0 1 iatom,qsplit,symmetrize,locrot
3 0 1 2 nL, l-values
1 1 1
case.struct
H 3 186
RELA
6.202084 6.202084 24.447397 90.000000 90.000000120.000000
ATOM -1: X=0.33333333 Y=0.66666666 Z=0.50000000
MULT= 2 ISPLIT= 4
-1: X=0.66666667 Y=0.33333334 Z=0.00000000
Se1 NPT= 781 R0=.000050000 RMT= 2.33000 Z: 34.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.66666666 Y=0.33333333 Z=0.63179000
MULT= 2 ISPLIT= 4
-2: X=0.33333334 Y=0.66666667 Z=0.13179000
W 1 NPT= 781 R0=.000005000 RMT= 2.45000 Z: 74.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.33333333 Y=0.66666666 Z=0.76358100
MULT= 2 ISPLIT= 4
-3: X=0.66666667 Y=0.33333334 Z=0.26358100
Se2 NPT= 781 R0=.000050000 RMT= 2.33000 Z: 34.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1 A 1 so. oper. type orig. index
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
2 A 2
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
3 A 3
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
4 A 4
0 1 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
5 A 5
1-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
6 A 6
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
7 B 7
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
8 B 8
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
9 B 9
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
10 B 10
1-1 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
11 B 11
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
12 B 12
case.outputqup produced by x qtl (this quite large file, I only paste
first lines)
--------------------------------------------------
S T R U C T U R A L I N F O R M A T
I O N
--------------------------------------------------
SUBSTANCE = WSe2 s-o calc. M|| 0.00 0.00 1.00
LATTICE = H
LATTICE CONSTANTS ARE = 6.2020840 6.2020840 24.4473970
NUMBER OF ATOMS IN UNITCELL = 3
MODE OF CALCULATION IS = RELA
BR1, BR2
1.16980 0.58490 0.00000 1.16980 0.58490 0.00000
0.00000 1.01308 0.00000 0.00000 1.01308 0.00000
0.00000 0.00000 0.25701 0.00000 0.00000 0.25701
IORD= 12
atom 1; type 1; qsplit= 88; for L= 0 1 2
Symmetrization over eq. k-points is not performed
allowed for invariant DOS
New z axis || 1.0000 1.0000 1.0000
LATTICE:H
New local rotation matrix in global orthogonal system
new x new y new z
LOCAL ROT MATRIX: -0.5000000-0.8394340 0.2129568
0.8660254-0.4846474 0.1229507
0.0000000 0.2459014 0.9692949
Population matrix for TELNES
Population matrix diagonal in L for L= 0 1 2
atom 2; type 2; qsplit= 1; for L= 0 1 2
Symmetrization over eq. k-points is not performed
allowed for invariant DOS
New z axis || 1.0000 1.0000 1.0000
LATTICE:H
New local rotation matrix in global orthogonal system
new x new y new z
LOCAL ROT MATRIX: -0.5000000-0.8394340 0.2129568
0.8660254-0.4846474 0.1229507
0.0000000 0.2459014 0.9692949
L= 0. Unitary transformation to Ylm basis
Real part of unitary matrix
1.0000
Imaginary part of unitary matrix
0.0000
L= 1. Unitary transformation to Ylm basis
Real part of unitary matrix
1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
Imaginary part of unitary matrix
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
L= 2. Unitary transformation to Ylm basis
Real part of unitary matrix
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000
Imaginary part of unitary matrix
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
atom 3; type 3; qsplit= 1; for L= 0 1 2
Symmetrization over eq. k-points is not performed
allowed for invariant DOS
New z axis || 1.0000 1.0000 1.0000
LATTICE:H
New local rotation matrix in global orthogonal system
new x new y new z
LOCAL ROT MATRIX: -0.5000000-0.8394340 0.2129568
0.8660254-0.4846474 0.1229507
0.0000000 0.2459014 0.9692949
L= 0. Unitary transformation to Ylm basis
Real part of unitary matrix
1.0000
Imaginary part of unitary matrix
0.0000
L= 1. Unitary transformation to Ylm basis
Real part of unitary matrix
1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
Imaginary part of unitary matrix
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
L= 2. Unitary transformation to Ylm basis
Real part of unitary matrix
1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000
Imaginary part of unitary matrix
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000
LATTICE:H
case.rotlm produced by x qtl
1.16980 0.00000 0.00000
0.58490 1.01308 0.00000
0.00000 0.00000 0.25701
inequivalent atomnumber 1 number 1 total 1
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
inequivalent atomnumber 1 number 2 total 2
-1.00000 0.00000 0.00000
0.00000 -1.00000 0.00000
0.00000 0.00000 1.00000
inequivalent atomnumber 2 number 1 total 3
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
inequivalent atomnumber 2 number 2 total 4
-1.00000 0.00000 0.00000
0.00000 -1.00000 0.00000
0.00000 0.00000 1.00000
inequivalent atomnumber 3 number 1 total 5
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
inequivalent atomnumber 3 number 2 total 6
-1.00000 0.00000 0.00000
0.00000 -1.00000 0.00000
0.00000 0.00000 1.00000
On 2023-03-19 07:10, Peter Blaha wrote:
For this purpose you can simply redefine the loc.rot. in case.struct
in the way you want it and then call lapw2.
PS: The lapw2-call in x qtl is only to get a proper EF and weight
files.
Am 18.03.2023 um 22:15 schrieb pluto via Wien:
Dear All,
I am again coming back to the Ylm band characters etc...
This command
x lapw2 -up -so -alm -qtl -band
produces case.almblm file. I am guessing that here the quantization
axis (i.e. the direction of pz and dz2, the z-axis) is oriented along
the axis defined by the local-rotation-matrices in case.struct
(actually can be different for each atom).
However, I am interested to have case.almblm file along the
quantization axis user-defined in case.inq. I tried running
x qtl -band -up -alm -so
But this did not produce case.almblm file. Actually from the :log
file I can see that x qtl is calling lapw2:
Sat Mar 18 09:37:27 PM CET 2023> (x) qtl -band -up -alm -so
Sat Mar 18 09:37:27 PM CET 2023> (x) lapw2 -fermi -so -up
Is there any way of printing case.almblm file with the user-defined
quantization axis?
x qtl produces case.rotlm, which I believe contains new
local-rotation-matrices. Perhaps I can manually plug these matrices
somewhere (in case.struct ?) as an input for x lapw2?
Best,
Lukasz
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
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